Chemical Structure Search

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Alphitolic acid
  Mrv2104 06072104192D          
 
 40 44  0  0  1  0            999 V2000
    3.4682    2.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    3.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1588    2.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    4.1723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3857    4.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7659    4.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7659    5.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    5.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    5.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2003    5.3898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2003    4.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8079    5.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    6.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459    6.6072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8199    7.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089    7.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8937    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806    5.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    5.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8998    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    3.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    3.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    2.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    3.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    4.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    4.2011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7362    3.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    4.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    5.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666    4.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    3.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  9 28  1  6  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
  8 31  1  1  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 33  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
  6 37  1  1  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

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(+)-Catechin
  Mrv1572001071604202D

21 23  0  0  1  0            999 V2000
    2.0414   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6125   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END

Results 1 — 14 of approximately 14 results

PHUB000156 Score: 1.0	Alphitolic acid precursor	C₃₀H₄₆O₄ Mono mass: 470.339609961
PHUB000191 Score: 0.902	Ursolic acid (2-alpha-hydroxy-) precursor	C₃₀H₄₈O₄ Mono mass: 472.355260026
PHUB000175 Score: 0.89	Maslinic acid precursor metabolite	C₃₀H₄₈O₄ Mono mass: 472.355260026
PHUB000190 Score: 0.878	Ursolic acid precursor	C₃₀H₄₈O₃ Mono mass: 456.360345406
PHUB000181 Score: 0.866	Oleanolic acid precursor metabolite	C₃₀H₄₈O₃ Mono mass: 456.360345406
PHUB000178 Score: 0.813	Medicagenic acid precursor	C₃₀H₄₆O₆ Mono mass: 502.329439201
PHUB000183 Score: 0.788	Oleanonic acid precursor	C₃₀H₄₆O₃ Mono mass: 454.344695341
PHUB000196 Score: 0.736	Zizyberenalic acid precursor	C₃₀H₄₄O₃ Mono mass: 452.329045277
PHUB000170 Score: 0.731	Glycyrrhetinic acid precursor metabolite	C₃₀H₄₆O₄ Mono mass: 470.339609961
PHUB000482 Score: 0.72	Citrostadienol precursor	C₃₀H₅₀O Mono mass: 426.38616623
PHUB000163 Score: 0.711	Betulinic acid precursor	C₃₀H₄₈O₃ Mono mass: 456.360345406
PHUB000469 Score: 0.707	Avenasterol (delta7-) precursor	C₂₉H₄₈O Mono mass: 412.370516166
PHUB000480 Score: 0.707	Spinasterol-alpha precursor	C₂₉H₄₈O Mono mass: 412.370516166
PHUB000165 Score: 0.702	Colubrinic acid precursor	C₃₀H₄₆O₄ Mono mass: 470.339609961